Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (3aR,5aR,5bS,7aS,10S,11aR,13aR,13bS)-3-isopropylidene-5a,5b,7a,10,13b-pentamethyl-13-oxo-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysene-10-carboxylate
CC(=C1CC[C@]2([C@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)OC)C)C)C)C)C
InChI=1S/C31H46O3/c1-19(2)20-9-11-29(5)21(20)10-12-31(7)25(29)24(32)17-22-23-18-28(4,26(33)34-8)14-13-27(23,3)15-16-30(22,31)6/h17,21,23,25H,9-16,18H2,1-8H3/t21-,23-,25+,27+,28-,29-,30+,31+/m0/s1
BPOXOWMXPXPITE-OUPVPOPFSA-N
CSID:172955, http://www.chemspider.com/Chemical-Structure.172955.html (accessed 23:05, Apr 26, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 8.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 495.42 (Adapted Stein & Brown method) Melting Pt (deg C): 210.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-010 (Modified Grain method) Subcooled liquid VP: 3.58E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.084e-005 log Kow used: 8.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0016418 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.774E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.73 (KowWin est) Log Kaw used: -4.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.794 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2133 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2249 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6139 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3476 Biowin6 (MITI Non-Linear Model): 0.0230 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7270 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4.77E-006 Pa (3.58E-008 mm Hg) Log Koa (Koawin est ): 12.794 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.628 Octanol/air (Koa) model: 1.53 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.958 Mackay model : 0.98 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.0816 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 121.137497 E-17 cm3/molecule-sec Half-Life = 0.009 Days (at 7E11 mol/cm3) Half-Life = 13.623 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.784E+006 Log Koc: 6.445 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.212E-002 L/mol-sec Kb Half-Life at pH 8: 1.813 years Kb Half-Life at pH 7: 18.126 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.439 (BCF = 274.5) log Kow used: 8.73 (estimated) Volatilization from Water: Henry LC: 2.11E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 601.7 hours (25.07 days) Half-Life from Model Lake : 6745 hours (281 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000858 0.192 1000 Water 0.752 4.32e+003 1000 Soil 39.3 8.64e+003 1000 Sediment 59.9 3.89e+004 0 Persistence Time: 1.06e+004 hr
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